(9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione

C36H36N6O7 — CID 138809836

IUPAC(9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
SMILESCOc1ccc2cc1OCCCN(C(=O)c1ccc3c(=O)n(C)cnc3c1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C
InChIInChI=1S/C36H36N6O7/c1-22-29-19-37-33(44)28(16-23-8-5-4-6-9-23)39-32(43)20-42(35(45)25-10-12-26-27(17-25)38-21-41(2)36(26)46)14-7-15-48-31-18-24(34(40-29)49-22)11-13-30(31)47-3/h4-6,8-13,17-18,21,28H,7,14-16,19-20H2,1-3H3,(H,37,44)(H,39,43)/t28-/m1/s1
InChIKeyFANZDGUNUIMHKY-MUUNZHRXSA-N
MW664.72 g/mol
LogP3.17
Rot. Bonds4

About (9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione

(9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione (PubChem CID 138809836) has the molecular formula C36H36N6O7 and a molecular weight of 664.72 g/mol. Its IUPAC name is (9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione.

Molecular Properties

Compound Name(9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
PubChem CID138809836
Molecular FormulaC36H36N6O7
Molecular Weight664.72 g/mol
Exact Mass664.26
IUPAC Name(9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
SMILESCOc1ccc2cc1OCCCN(C(=O)c1ccc3c(=O)n(C)cnc3c1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C
InChIInChI=1S/C36H36N6O7/c1-22-29-19-37-33(44)28(16-23-8-5-4-6-9-23)39-32(43)20-42(35(45)25-10-12-26-27(17-25)38-21-41(2)36(26)46)14-7-15-48-31-18-24(34(40-29)49-22)11-13-30(31)47-3/h4-6,8-13,17-18,21,28H,7,14-16,19-20H2,1-3H3,(H,37,44)(H,39,43)/t28-/m1/s1
InChIKeyFANZDGUNUIMHKY-MUUNZHRXSA-N
XLogP3.17
TPSA157.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.72
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione with MolForge

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Related Compounds

(9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138806050
(9R)-9-benzyl-13-(1-ethylpyrazole-3-carbonyl)-19-methoxy-4-methyl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138808560
acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 154923740
(9R)-9-benzyl-13-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-19-methoxy-4-methyl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138810556
(9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene
CID 138807200
(9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione
CID 138807225
(9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride
CID 154921879
(9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 139599136
5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 157015046
(11S)-11-benzyl-21-methoxy-15-(2-phenylmethoxyacetyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157020196
(11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157011410
N-(2,3-dihydro-1H-inden-5-yl)-4-[(9S)-19-methoxy-4-methyl-8,11-dioxo-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaen-13-yl]-4-oxobutanamide
CID 138807261

Frequently Asked Questions

What is the IUPAC name of (9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?
The IUPAC name of (9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione (CID 138809836) is (9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione.
What is the SMILES notation for (9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?
The canonical SMILES for (9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione is COc1ccc2cc1OCCCN(C(=O)c1ccc3c(=O)n(C)cnc3c1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C.
What is the InChIKey of (9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?
The InChIKey is FANZDGUNUIMHKY-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H36N6O7/c1-22-29-19-37-33(44)28(16-23-8-5-4-6-9-23)39-32(43)20-42(35(45)25-10-12-26-27(17-25)38-21-41(2)36(26)46)14-7-15-48-31-18-24(34(40-29)49-22)11-13-30(31)47-3/h4-6,8-13,17-18,21,28H,7,14-16,19-20H2,1-3H3,(H,37,44)(H,39,43)/t28-/m1/s1.
What are the key properties of (9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?
(9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione has a molecular weight of 664.72 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione is sourced from PubChem (CID 138809836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).